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IBS-ZINC02148954

 MMsINC code: MMs01795528
Type: Neutral
Formula: C33H26N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)C=C(c2cc1)c1c
cccc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C33H26N2O6S/c1-21-11-14-25(15-12-21)42(38,39)35-30(17-23-20-34-29-10-6-5-9-26(23)29)33(37)40-24-13-16-27-28(22-7-3-2-4-8-22)19-32(36)41-31(27)18-24/h2-16,18-20,30,34-35H,17H2,1H3/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.645 g/mol  logS: -9.12016  SlogP: 5.13948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792147  Sterimol/B1: 4.42638  Sterimol/B2: 5.17142  Sterimol/B3: 6.04953
  Sterimol/B4: 6.66862  Sterimol/L: 21.0452 
 
 Surface and Volume Properties
  Accessible surface: 821.267  Positive charged surface: 457.137  Negative charged surface: 361.06  Volume: 525.625
  Hydrophobic surface: 623.683  Hydrophilic surface: 197.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.